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PUBCHEM-ZINC05011496

 MMsINC code: MMs03189210
Type: Neutral
Formula: C11H15N5O3
SMILES:   O1C(C)C(O)C(n2c3ncnc(N)c3nc2)C1OC
InChI:   InChI=1/C11H15N5O3/c1-5-8(17)7(11(18-2)19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,1-2H3,(H2,12,13,14)/t5-,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.83761  SlogP: -0.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181037  Sterimol/B1: 3.16873  Sterimol/B2: 3.23098  Sterimol/B3: 4.82544
  Sterimol/B4: 7.07029  Sterimol/L: 13.0081 
 
 Surface and Volume Properties
  Accessible surface: 469.064  Positive charged surface: 377.188  Negative charged surface: 91.8756  Volume: 237
  Hydrophobic surface: 239.932  Hydrophilic surface: 229.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.